(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one

C29H31NO5 — CID 41339158

IUPAC(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C29H31NO5/c1-28(2,3)21-13-11-20(12-14-21)24(31)17-29(33)22-8-6-7-9-23(22)30(27(29)32)18-19-10-15-25(34-4)26(16-19)35-5/h6-16,33H,17-18H2,1-5H3/t29-/m1/s1
InChIKeyNDMAYWCHGPOJRQ-GDLZYMKVSA-N
MW473.57 g/mol
LogP5.01
Rot. Bonds7

About (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 41339158) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
PubChem CID41339158
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C29H31NO5/c1-28(2,3)21-13-11-20(12-14-21)24(31)17-29(33)22-8-6-7-9-23(22)30(27(29)32)18-19-10-15-25(34-4)26(16-19)35-5/h6-16,33H,17-18H2,1-5H3/t29-/m1/s1
InChIKeyNDMAYWCHGPOJRQ-GDLZYMKVSA-N
XLogP5.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 4316166
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40873011
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216204
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909744
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 40823341

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one (CID 41339158) is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one is COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1OC.
What is the InChIKey of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is NDMAYWCHGPOJRQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31NO5/c1-28(2,3)21-13-11-20(12-14-21)24(31)17-29(33)22-8-6-7-9-23(22)30(27(29)32)18-19-10-15-25(34-4)26(16-19)35-5/h6-16,33H,17-18H2,1-5H3/t29-/m1/s1.
What are the key properties of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 473.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 41339158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).